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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=elements&page=149",
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{
"id": "jvasp-117620",
"created_at": "2022-09-04T14:38:52.154606Z",
"updated_at": "2022-09-04T14:38:52.154629Z",
"structure_string": "Ba1 Se2\n1.0\n5.105974 -0.616452 -0.820855\n0.763709 -4.391448 -0.533618\n1.488982 -3.942298 -4.941100\nBa Se\n1 2\ndirect\n0.196017 0.004107 0.063358 Ba\n0.899850 0.004138 0.622769 Se\n0.492191 0.004076 0.503947 Se\n",
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"volume": 95.31865149790502,
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"formula_full": "Ba1 Se2",
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{
"id": "jvasp-8128",
"created_at": "2022-09-04T14:37:05.291792Z",
"updated_at": "2022-09-04T14:37:05.291821Z",
"structure_string": "Ba2 Se6\n1.0\n7.365274 0.000000 -0.000000\n0.000000 7.365274 0.000000\n0.000000 0.000000 4.245861\nBa Se\n2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.807176 0.692823 0.487484 Se\n0.307177 0.807176 0.512515 Se\n0.000000 0.500000 0.168150 Se\n0.500000 0.000000 0.831850 Se\n0.192823 0.307177 0.487484 Se\n0.692823 0.192823 0.512515 Se\n",
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"elements": [
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"volume": 230.3263302404005,
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"formula_full": "Ba2 Se6",
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{
"id": "jvasp-119963",
"created_at": "2022-09-04T14:38:49.356193Z",
"updated_at": "2022-09-04T14:38:49.356222Z",
"structure_string": "Ba2 Se2\n1.0\n8.677699 -2.497922 -3.330053\n7.304342 -6.870340 -3.610766\n0.237539 -2.223701 -4.004335\nBa Se\n2 2\ndirect\n-0.025272 0.070838 -0.203570 Ba\n0.143337 0.409189 0.119823 Ba\n0.559701 0.241716 0.454659 Se\n0.391739 -0.095615 0.129129 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"chemical_system": "Ba-Se",
"density": 4.893328018972552,
"density_atomic": 0.02724926613738993,
"volume": 146.7929440680027,
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"formula_full": "Ba2 Se2",
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"energy_above_hull": 0.03966,
"spacegroup": 160
},
{
"id": "jvasp-7670",
"created_at": "2022-09-04T14:37:07.624157Z",
"updated_at": "2022-09-04T14:37:07.624180Z",
"structure_string": "Ba1 Se1\n1.0\n3.983533 -0.000000 0.000000\n0.000000 3.983533 0.000000\n0.000000 0.000000 3.983533\nBa Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ba",
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],
"chemical_system": "Ba-Se",
"density": 5.681647116993188,
"density_atomic": 0.031639144931508024,
"volume": 63.212833479841876,
"volume_molar": 19.03382905270242,
"formula_full": "Ba1 Se1",
"formula_reduced": "BaSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.0947799999999998,
"spacegroup": 221
},
{
"id": "jvasp-117625",
"created_at": "2022-09-04T14:38:51.928939Z",
"updated_at": "2022-09-04T14:38:51.928967Z",
"structure_string": "Ba3 Se1\n1.0\n4.338195 0.551697 -0.371328\n0.600346 -8.014236 -4.870288\n-0.123522 -4.571102 -8.208125\nBa Se\n3 1\ndirect\n0.908198 0.734557 0.053009 Ba\n0.408192 0.069940 0.387770 Ba\n0.408190 0.394445 0.714090 Ba\n0.908176 0.917532 0.237300 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Se"
],
"chemical_system": "Ba-Se",
"density": 4.2188973741306635,
"density_atomic": 0.020700486492502588,
"volume": 193.23217362300838,
"volume_molar": 29.09178372296289,
"formula_full": "Ba3 Se1",
"formula_reduced": "Ba3Se",
"formula_anonymous": "AB3",
"energy_above_hull": 0.2802604849999999,
"spacegroup": 38
},
{
"id": "jvasp-58358",
"created_at": "2022-09-04T14:37:45.756650Z",
"updated_at": "2022-09-04T14:37:45.756667Z",
"structure_string": "Ba4 Si8\n1.0\n6.791856 0.000000 0.000000\n0.000000 6.791856 0.000000\n-0.000000 0.000000 6.791856\nBa Si\n4 8\ndirect\n0.625000 0.375000 0.875001 Ba\n0.375000 0.875001 0.625000 Ba\n0.875001 0.625000 0.375000 Ba\n0.125000 0.125000 0.125000 Ba\n0.831231 0.831231 0.831231 Si\n0.581231 0.918770 0.081231 Si\n0.918770 0.081231 0.581231 Si\n0.081231 0.581231 0.918770 Si\n0.418770 0.418770 0.418770 Si\n0.168769 0.331231 0.668770 Si\n0.668770 0.168769 0.331231 Si\n0.331231 0.668770 0.168769 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 4.10223145951741,
"density_atomic": 0.03830150485460005,
"volume": 313.3036168044658,
"volume_molar": 15.722987341779952,
"formula_full": "Ba4 Si8",
"formula_reduced": "BaSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.6511443899999996,
"spacegroup": 212
},
{
"id": "jvasp-87869",
"created_at": "2022-09-04T14:35:51.023558Z",
"updated_at": "2022-09-04T14:35:51.023579Z",
"structure_string": "Ba8 Si16\n1.0\n6.772015 -0.000000 0.000000\n0.000000 8.983549 0.000000\n0.000000 0.000000 11.599846\nBa Si\n8 16\ndirect\n0.749999 0.985090 0.307330 Ba\n0.749999 0.485090 0.192670 Ba\n0.250000 0.514910 0.807330 Ba\n0.749999 0.160166 0.906037 Ba\n0.250000 0.839834 0.093963 Ba\n0.749999 0.660166 0.593963 Ba\n0.250000 0.339834 0.406037 Ba\n0.250000 0.014910 0.692670 Ba\n0.250000 0.918312 0.409529 Si\n0.749999 0.081688 0.590472 Si\n0.250000 0.418312 0.090472 Si\n0.749999 0.581688 0.909529 Si\n0.929236 0.306170 0.645675 Si\n0.250000 0.196876 0.964712 Si\n0.749999 0.803124 0.035288 Si\n0.929236 0.806170 0.854326 Si\n0.429237 0.193830 0.145675 Si\n0.570763 0.306170 0.645675 Si\n0.070763 0.693830 0.354326 Si\n0.070763 0.193830 0.145675 Si\n0.570763 0.806170 0.854326 Si\n0.429237 0.693830 0.354326 Si\n0.749999 0.303124 0.464712 Si\n0.250000 0.696876 0.535288 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 3.642482626795938,
"density_atomic": 0.03400894547023764,
"volume": 705.6966826861244,
"volume_molar": 17.707519820837067,
"formula_full": "Ba8 Si16",
"formula_reduced": "BaSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.6478543899999998,
"spacegroup": 62
},
{
"id": "jvasp-98197",
"created_at": "2022-09-04T14:36:14.416064Z",
"updated_at": "2022-09-04T14:36:14.416097Z",
"structure_string": "Ba12 Si16\n1.0\n8.566178 0.000000 0.000000\n0.000000 8.566178 0.000000\n0.000000 0.000000 11.868058\nBa Si\n12 16\ndirect\n0.334911 0.334911 0.000000 Ba\n0.834911 0.165090 0.500000 Ba\n0.665090 0.665090 0.000000 Ba\n0.000000 0.000000 0.169496 Ba\n0.500000 0.500000 0.669496 Ba\n0.500000 0.500000 0.330504 Ba\n0.000000 0.000000 0.830504 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.165090 0.834911 0.500000 Ba\n0.401190 0.199111 0.500000 Si\n0.800889 0.598810 0.500000 Si\n0.799911 0.799911 0.646113 Si\n0.598810 0.800889 0.500000 Si\n0.098810 0.699111 0.000000 Si\n0.300889 0.901190 0.000000 Si\n0.699111 0.098810 0.000000 Si\n0.200089 0.200089 0.353887 Si\n0.299911 0.700090 0.853887 Si\n0.700090 0.299911 0.853887 Si\n0.700090 0.299911 0.146113 Si\n0.299911 0.700090 0.146113 Si\n0.799911 0.799911 0.353887 Si\n0.200089 0.200089 0.646113 Si\n0.901190 0.300889 0.000000 Si\n0.199111 0.401190 0.500000 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 3.999025271108036,
"density_atomic": 0.03215171786401236,
"volume": 870.8710408080744,
"volume_molar": 18.73038568412117,
"formula_full": "Ba12 Si16",
"formula_reduced": "Ba3Si4",
"formula_anonymous": "A3B4",
"energy_above_hull": 1.8548331871428565,
"spacegroup": 136
},
{
"id": "jvasp-14901",
"created_at": "2022-09-04T14:36:47.417918Z",
"updated_at": "2022-09-04T14:36:47.417928Z",
"structure_string": "Ba1 Si2\n1.0\n2.049029 -3.549022 -0.000000\n2.049029 3.549022 0.000000\n0.000000 -0.000000 5.376213\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.566689 Si\n0.333333 0.666667 0.433310 Si\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Ba-Si",
"density": 4.1092476842505095,
"density_atomic": 0.03836701358279536,
"volume": 78.19216873698161,
"volume_molar": 15.696141548792491,
"formula_full": "Ba1 Si2",
"formula_reduced": "BaSi2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.6516043899999997,
"spacegroup": 164
},
{
"id": "jvasp-14254",
"created_at": "2022-09-04T14:37:39.549679Z",
"updated_at": "2022-09-04T14:37:39.549699Z",
"structure_string": "Ba1 Si2\n1.0\n2.106769 -3.649031 0.000000\n2.106769 3.649031 -0.000000\n0.000000 0.000000 5.050501\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Ba-Si",
"density": 4.137772878612037,
"density_atomic": 0.03863334615839435,
"volume": 77.6531234881955,
"volume_molar": 15.58793466998585,
"formula_full": "Ba1 Si2",
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"spacegroup": 191
},
{
"id": "jvasp-10589",
"created_at": "2022-09-04T14:38:34.218754Z",
"updated_at": "2022-09-04T14:38:34.218784Z",
"structure_string": "Ba8 Si4\n1.0\n5.380712 0.000000 0.000000\n0.000000 8.415707 0.000000\n0.000000 0.000000 10.148791\nBa Si\n8 4\ndirect\n0.750000 0.478627 0.672730 Ba\n0.250000 0.521373 0.327270 Ba\n0.750000 0.978627 0.827270 Ba\n0.250000 0.021373 0.172730 Ba\n0.250000 0.146911 0.582738 Ba\n0.750000 0.853089 0.417262 Ba\n0.250000 0.646912 0.917262 Ba\n0.750000 0.353089 0.082738 Ba\n0.250000 0.748237 0.602256 Si\n0.750000 0.251764 0.397744 Si\n0.250000 0.248237 0.897744 Si\n0.750000 0.751764 0.102256 Si\n",
"nsites": 12,
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"elements": [
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"density": 4.375558707251155,
"density_atomic": 0.026111786319079105,
"volume": 459.56258424311466,
"volume_molar": 23.06292141951162,
"formula_full": "Ba8 Si4",
"formula_reduced": "Ba2Si",
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{
"id": "jvasp-14579",
"created_at": "2022-09-04T14:35:45.688032Z",
"updated_at": "2022-09-04T14:35:45.688065Z",
"structure_string": "Ba2 Si2\n1.0\n4.150396 0.000000 -0.000000\n0.000000 4.659789 -1.964072\n-0.000000 0.019184 6.555256\nBa Si\n2 2\ndirect\n0.250000 0.858524 0.717049 Ba\n0.750001 0.141476 0.282952 Ba\n0.250000 0.559014 0.118029 Si\n0.750001 0.440985 0.881972 Si\n",
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}